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MMsINC code: MMs01730024

Type: Neutral
Formula: C₁₆H₁₅N₄+

SMILES:

[nH+]1c2c(n(C)c1Cn1c3c(nc1)cccc3)cccc2

InChI:

InChI=1/C16H14N4/c1-19-14-8-4-3-7-13(14)18-16(19)10-20-11-17-12-6-2-5-9-15(12)20/h2-9,11H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1431 kcal/mol

Physical Properties
Molecular Weight: 263.324 g/mol	logS: -3.58763	SlogP: 3.016	Reactive groups: 0

Topological Properties
Globularity: 0.209062	Sterimol/B1: 2.36958	Sterimol/B2: 2.71614	Sterimol/B3: 5.19542
Sterimol/B4: 7.18795	Sterimol/L: 13.0952

Surface and Volume Properties
Accessible surface: 480.968	Positive charged surface: 318.149	Negative charged surface: 162.819	Volume: 262.625
Hydrophobic surface: 395.827	Hydrophilic surface: 85.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01730025
IBS-ZINC00103865